N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine

C27H27F3N6O — CID 10529636

IUPACN-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(-c3[nH]c(C4CCNCC4)nc3-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C27H27F3N6O/c1-37-21-7-5-17(6-8-21)16-33-26-32-14-11-22(34-26)24-23(19-3-2-4-20(15-19)27(28,29)30)35-25(36-24)18-9-12-31-13-10-18/h2-8,11,14-15,18,31H,9-10,12-13,16H2,1H3,(H,35,36)(H,32,33,34)
InChIKeyBAEFMUUEJBUVJL-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.64
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine

N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine (PubChem CID 10529636) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine
PubChem CID10529636
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(-c3[nH]c(C4CCNCC4)nc3-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C27H27F3N6O/c1-37-21-7-5-17(6-8-21)16-33-26-32-14-11-22(34-26)24-23(19-3-2-4-20(15-19)27(28,29)30)35-25(36-24)18-9-12-31-13-10-18/h2-8,11,14-15,18,31H,9-10,12-13,16H2,1H3,(H,35,36)(H,32,33,34)
InChIKeyBAEFMUUEJBUVJL-UHFFFAOYSA-N
XLogP5.64
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine (CID 10529636) is N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine is COc1ccc(CNc2nccc(-c3[nH]c(C4CCNCC4)nc3-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The InChIKey is BAEFMUUEJBUVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-37-21-7-5-17(6-8-21)16-33-26-32-14-11-22(34-26)24-23(19-3-2-4-20(15-19)27(28,29)30)35-25(36-24)18-9-12-31-13-10-18/h2-8,11,14-15,18,31H,9-10,12-13,16H2,1H3,(H,35,36)(H,32,33,34).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine?
N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine has a molecular weight of 508.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 10529636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).